Dear wien2k users,
I have a fundamental question regarding structure
optimization. Say, we optimize structure of a system by two following paths:
(A) We first optimize volume and lattice parameters & after that the
optimized structure is used as input for force optimization. Finally
Dear Professor,
please clarify the following;
(1) *Cubic elast calulation-reg*
We are getting different c11,c12,c44 values with respect to different wien
versions viz wien 9.2 wien10.1 and wien13.1 (for same input parameters for
the compound Rh3V)
How to go with it? kindly give me your ideas where
In the option 6 you can put one of the mentioned numbers
27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases)
'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve
to these results.
De: wien-boun...@zeus.theochem.
Respected Sir/Mam,
I am beginner, i want to know how to use the following option in x
optimization
VARY A, B, C 3D ORTHORHOMBIC
For first option of x optimization we write as for example
-3
-1
0
1
3
Whether above pattern is used in option 6?
Best Regards
___
The information that you provided is inadequate, so nobody can help
you. Additional information from STDOUT, case.dayfile, and/or the
*.error files is needed to diagnose such an error.
Search the mailing list archive at the following link for Error in LAPW1
as the problem you are facing was l
Did you read the information at the links:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10833.html
http://www.wien2k.at/reg_user/unsupported/(Elastic constants under
Physics)
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html
On 7/9/2014 3:55 AM
Dear all
Please help me, I am facing this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Wed Jul 9 10:09:58 EDT 2014
** check ERROR FILES!
Error in LAPW1
Error in LAPW1___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theoch
Dear Prof. Blaha,
Is there a Package for finding elastic constants of symmetries with WIEN2k?
Is there a Package for finding the Pressure of phase transition with WIEN2k?
Your's
Mahdi
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